REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2x17_1_4 DATA FIRST_RESID 1 DATA SEQUENCE MLSERMLKAL NDQLNRELYS AYLYFAMAAY FEDLGLEGFA NWMKAQAEEE DATA SEQUENCE IGHALRFYNY IYDRNGRVEL DEIPKPPKEW ESPLKAFEAA YEHEKFISKS DATA SEQUENCE IYELAALAEE EKDYSTRAFL EWFINEQVEE EASVKKILDK LKFAKDSPQI DATA SEQUENCE LFMLDKELSA RAPKLPGLLM QG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.275 176.300 -0.042 0.000 1.140 1 M CA 0.000 55.266 55.300 -0.057 0.000 0.988 1 M CB 0.000 32.568 32.600 -0.053 0.000 1.302 2 L N 2.240 123.428 121.223 -0.059 0.000 2.464 2 L HA 0.479 4.820 4.340 0.001 0.000 0.264 2 L C 1.036 177.892 176.870 -0.024 0.000 1.199 2 L CA -0.267 54.553 54.840 -0.033 0.000 0.818 2 L CB 1.118 43.151 42.059 -0.044 0.000 1.102 2 L HN 0.930 nan 8.230 nan 0.000 0.473 3 S N -0.333 115.362 115.700 -0.009 0.000 2.593 3 S HA 0.047 4.518 4.470 0.001 0.000 0.269 3 S C 0.838 175.429 174.600 -0.015 0.000 1.334 3 S CA -0.532 57.662 58.200 -0.009 0.000 1.015 3 S CB 1.201 64.400 63.200 -0.002 0.000 0.912 3 S HN 0.770 nan 8.310 nan 0.000 0.541 4 E N 0.937 121.128 120.200 -0.016 0.000 2.118 4 E HA -0.218 4.132 4.350 0.001 0.000 0.195 4 E C 2.155 178.745 176.600 -0.016 0.000 0.992 4 E CA 0.952 57.341 56.400 -0.019 0.000 0.804 4 E CB -0.039 29.651 29.700 -0.017 0.000 0.741 4 E HN 0.738 nan 8.360 nan 0.000 0.458 5 R N -0.360 120.134 120.500 -0.010 0.000 2.090 5 R HA -0.108 4.232 4.340 0.001 0.000 0.228 5 R C 2.336 178.634 176.300 -0.004 0.000 1.110 5 R CA 1.270 57.365 56.100 -0.008 0.000 0.973 5 R CB -0.082 30.215 30.300 -0.005 0.000 0.869 5 R HN 0.169 nan 8.270 nan 0.000 0.440 6 M N 0.424 120.026 119.600 0.003 0.000 2.132 6 M HA -0.100 4.381 4.480 0.001 0.000 0.263 6 M C 1.844 178.154 176.300 0.017 0.000 1.065 6 M CA 1.370 56.682 55.300 0.020 0.000 1.122 6 M CB -0.361 32.260 32.600 0.036 0.000 1.365 6 M HN 0.197 nan 8.290 nan 0.000 0.411 7 L N 0.220 121.439 121.223 -0.007 0.000 2.042 7 L HA -0.197 4.144 4.340 0.001 0.000 0.210 7 L C 2.264 179.115 176.870 -0.031 0.000 1.076 7 L CA 2.030 56.852 54.840 -0.029 0.000 0.749 7 L CB -0.837 41.188 42.059 -0.058 0.000 0.893 7 L HN 0.418 nan 8.230 nan 0.000 0.432 8 K N -1.004 119.380 120.400 -0.027 0.000 2.097 8 K HA -0.094 4.226 4.320 0.001 0.000 0.205 8 K C 1.971 178.550 176.600 -0.034 0.000 1.050 8 K CA 1.080 57.349 56.287 -0.029 0.000 0.938 8 K CB -0.160 32.326 32.500 -0.024 0.000 0.718 8 K HN 0.454 nan 8.250 nan 0.000 0.442 9 A N 0.890 123.695 122.820 -0.025 0.000 1.969 9 A HA -0.065 4.255 4.320 0.001 0.000 0.218 9 A C 1.992 179.541 177.584 -0.058 0.000 1.169 9 A CA 0.989 53.004 52.037 -0.036 0.000 0.635 9 A CB -0.367 18.625 19.000 -0.014 0.000 0.810 9 A HN 0.273 nan 8.150 nan 0.000 0.445 10 L N -0.476 120.739 121.223 -0.013 0.000 2.131 10 L HA -0.105 4.235 4.340 0.001 0.000 0.206 10 L C 2.234 179.048 176.870 -0.093 0.000 1.087 10 L CA 0.741 55.587 54.840 0.009 0.000 0.767 10 L CB -0.471 41.688 42.059 0.165 0.000 0.917 10 L HN 0.358 nan 8.230 nan 0.000 0.441 11 N N 0.060 118.723 118.700 -0.062 0.000 2.188 11 N HA -0.173 4.568 4.740 0.001 0.000 0.184 11 N C 1.331 176.786 175.510 -0.091 0.000 1.018 11 N CA 1.285 54.298 53.050 -0.061 0.000 0.858 11 N CB -0.149 38.313 38.487 -0.041 0.000 0.989 11 N HN 0.299 nan 8.380 nan 0.000 0.426 12 D N 0.628 120.966 120.400 -0.104 0.000 2.117 12 D HA -0.140 4.501 4.640 0.001 0.000 0.197 12 D C 1.969 178.168 176.300 -0.169 0.000 0.987 12 D CA 0.936 54.875 54.000 -0.102 0.000 0.829 12 D CB -0.165 40.585 40.800 -0.082 0.000 0.961 12 D HN 0.198 nan 8.370 nan 0.000 0.460 13 Q N 0.482 120.092 119.800 -0.316 0.000 2.123 13 Q HA -0.005 4.335 4.340 0.001 0.000 0.199 13 Q C 2.146 177.805 176.000 -0.567 0.000 0.966 13 Q CA 0.652 56.143 55.803 -0.521 0.000 0.845 13 Q CB -0.459 27.773 28.738 -0.844 0.000 0.907 13 Q HN 0.312 nan 8.270 nan 0.000 0.439 14 L N 0.476 121.383 121.223 -0.526 0.000 2.043 14 L HA -0.238 4.102 4.340 0.001 0.000 0.212 14 L C 2.255 179.103 176.870 -0.036 0.000 1.075 14 L CA 1.853 56.573 54.840 -0.201 0.000 0.752 14 L CB -0.438 41.613 42.059 -0.014 0.000 0.891 14 L HN 0.440 nan 8.230 nan 0.000 0.432 15 N N -0.217 118.460 118.700 -0.038 0.000 2.188 15 N HA -0.196 4.545 4.740 0.001 0.000 0.184 15 N C 1.946 177.514 175.510 0.096 0.000 1.018 15 N CA 0.967 54.039 53.050 0.036 0.000 0.858 15 N CB 0.055 38.555 38.487 0.020 0.000 0.989 15 N HN 0.383 nan 8.380 nan 0.000 0.426 16 R N 0.553 121.081 120.500 0.047 0.000 2.096 16 R HA -0.032 4.308 4.340 0.001 0.000 0.235 16 R C 1.810 178.246 176.300 0.226 0.000 1.127 16 R CA 0.929 57.116 56.100 0.144 0.000 0.968 16 R CB -0.026 30.277 30.300 0.006 0.000 0.861 16 R HN 0.304 nan 8.270 nan 0.000 0.440 17 E N 0.745 121.028 120.200 0.138 0.000 2.152 17 E HA -0.128 4.222 4.350 0.001 0.000 0.192 17 E C 2.108 178.859 176.600 0.251 0.000 0.983 17 E CA 0.789 57.331 56.400 0.236 0.000 0.818 17 E CB -0.030 29.831 29.700 0.270 0.000 0.758 17 E HN 0.355 nan 8.360 nan 0.000 0.467 18 L N -0.069 121.276 121.223 0.204 0.000 2.156 18 L HA -0.163 4.178 4.340 0.001 0.000 0.208 18 L C 2.508 179.514 176.870 0.226 0.000 1.095 18 L CA 0.894 55.841 54.840 0.179 0.000 0.770 18 L CB -0.352 41.782 42.059 0.124 0.000 0.914 18 L HN 0.119 nan 8.230 nan 0.000 0.439 19 Y N 0.098 120.498 120.300 0.168 0.000 2.263 19 Y HA -0.199 4.351 4.550 0.001 0.000 0.292 19 Y C 2.698 178.713 175.900 0.191 0.000 1.130 19 Y CA 1.381 59.602 58.100 0.202 0.000 1.179 19 Y CB -0.132 38.441 38.460 0.187 0.000 0.998 19 Y HN 0.045 nan 8.280 nan 0.000 0.532 20 S N 0.575 116.379 115.700 0.174 0.000 2.365 20 S HA -0.288 4.182 4.470 0.001 0.000 0.225 20 S C 2.299 176.928 174.600 0.049 0.000 1.039 20 S CA 1.376 59.623 58.200 0.077 0.000 1.033 20 S CB -0.941 62.489 63.200 0.384 0.000 0.887 20 S HN 0.659 nan 8.310 nan 0.000 0.447 21 A N 0.028 122.969 122.820 0.200 0.000 1.908 21 A HA -0.153 4.167 4.320 0.001 0.000 0.218 21 A C 1.943 179.664 177.584 0.228 0.000 1.181 21 A CA 1.530 53.704 52.037 0.229 0.000 0.627 21 A CB -0.902 18.199 19.000 0.167 0.000 0.818 21 A HN 0.665 nan 8.150 nan 0.000 0.445 22 Y N -1.071 119.209 120.300 -0.034 0.000 2.337 22 Y HA -0.054 4.497 4.550 0.001 0.000 0.293 22 Y C 2.116 177.934 175.900 -0.137 0.000 1.123 22 Y CA 0.896 58.989 58.100 -0.012 0.000 1.201 22 Y CB 0.093 38.551 38.460 -0.003 0.000 1.011 22 Y HN 0.343 nan 8.280 nan 0.000 0.545 23 L N -0.645 120.299 121.223 -0.464 0.000 2.056 23 L HA -0.210 4.131 4.340 0.001 0.000 0.207 23 L C 1.618 178.307 176.870 -0.303 0.000 1.078 23 L CA 1.841 56.331 54.840 -0.584 0.000 0.749 23 L CB -0.970 40.496 42.059 -0.989 0.000 0.901 23 L HN 0.163 nan 8.230 nan 0.000 0.433 24 Y N -1.578 118.695 120.300 -0.044 0.000 2.439 24 Y HA -0.154 4.397 4.550 0.001 0.000 0.292 24 Y C 2.277 178.277 175.900 0.166 0.000 1.130 24 Y CA 1.206 59.336 58.100 0.050 0.000 1.254 24 Y CB -0.795 37.712 38.460 0.078 0.000 1.000 24 Y HN 0.244 nan 8.280 nan 0.000 0.554 25 F N -0.195 119.820 119.950 0.108 0.000 2.259 25 F HA -0.063 4.465 4.527 0.001 0.000 0.298 25 F C 2.277 178.096 175.800 0.031 0.000 1.088 25 F CA 0.691 58.740 58.000 0.082 0.000 1.358 25 F CB 0.059 39.113 39.000 0.090 0.000 1.040 25 F HN 0.013 nan 8.300 nan 0.000 0.505 26 A N 0.427 123.193 122.820 -0.090 0.000 1.929 26 A HA -0.144 4.176 4.320 0.001 0.000 0.216 26 A C 2.141 179.778 177.584 0.088 0.000 1.176 26 A CA 1.406 53.369 52.037 -0.123 0.000 0.628 26 A CB -0.592 18.341 19.000 -0.111 0.000 0.816 26 A HN 0.466 nan 8.150 nan 0.000 0.444 27 M N -0.605 119.049 119.600 0.089 0.000 2.200 27 M HA -0.076 4.405 4.480 0.001 0.000 0.265 27 M C 2.527 178.983 176.300 0.259 0.000 1.066 27 M CA 1.205 56.516 55.300 0.018 0.000 1.127 27 M CB -0.400 32.136 32.600 -0.108 0.000 1.379 27 M HN 0.463 nan 8.290 nan 0.000 0.420 28 A N 0.686 123.687 122.820 0.302 0.000 1.940 28 A HA -0.101 4.219 4.320 0.001 0.000 0.219 28 A C 2.373 180.074 177.584 0.196 0.000 1.176 28 A CA 2.029 54.268 52.037 0.337 0.000 0.631 28 A CB -0.880 18.314 19.000 0.323 0.000 0.814 28 A HN 0.499 nan 8.150 nan 0.000 0.446 29 A N -1.526 121.309 122.820 0.026 0.000 1.930 29 A HA -0.069 4.251 4.320 0.001 0.000 0.217 29 A C 2.136 179.753 177.584 0.055 0.000 1.175 29 A CA 1.629 53.645 52.037 -0.034 0.000 0.627 29 A CB -0.776 18.118 19.000 -0.178 0.000 0.815 29 A HN 0.783 nan 8.150 nan 0.000 0.443 30 Y N -0.431 119.847 120.300 -0.036 0.000 2.181 30 Y HA -0.185 4.365 4.550 0.001 0.000 0.288 30 Y C 1.786 177.610 175.900 -0.126 0.000 1.146 30 Y CA 1.731 59.776 58.100 -0.092 0.000 1.164 30 Y CB -0.505 37.901 38.460 -0.088 0.000 0.982 30 Y HN 0.247 nan 8.280 nan 0.000 0.515 31 F N 0.560 120.445 119.950 -0.109 0.000 2.259 31 F HA -0.041 4.487 4.527 0.001 0.000 0.298 31 F C 2.404 178.141 175.800 -0.105 0.000 1.088 31 F CA 1.565 59.452 58.000 -0.187 0.000 1.358 31 F CB -0.712 38.316 39.000 0.046 0.000 1.040 31 F HN 0.089 nan 8.300 nan 0.000 0.505 32 E N 0.378 120.659 120.200 0.135 0.000 2.150 32 E HA -0.216 4.135 4.350 0.001 0.000 0.193 32 E C 1.736 178.348 176.600 0.020 0.000 0.985 32 E CA 1.300 57.752 56.400 0.086 0.000 0.814 32 E CB -0.230 29.520 29.700 0.082 0.000 0.752 32 E HN 0.287 nan 8.360 nan 0.000 0.466 33 D N -0.682 119.697 120.400 -0.034 0.000 2.144 33 D HA -0.088 4.553 4.640 0.001 0.000 0.200 33 D C 1.517 177.772 176.300 -0.075 0.000 0.978 33 D CA 0.781 54.750 54.000 -0.051 0.000 0.833 33 D CB 0.042 40.808 40.800 -0.056 0.000 0.961 33 D HN 0.238 nan 8.370 nan 0.000 0.470 34 L N -0.893 120.246 121.223 -0.141 0.000 2.552 34 L HA 0.209 4.550 4.340 0.001 0.000 0.227 34 L C 1.576 178.429 176.870 -0.028 0.000 1.146 34 L CA 0.536 55.306 54.840 -0.117 0.000 0.858 34 L CB -0.133 41.797 42.059 -0.216 0.000 0.969 34 L HN 0.297 nan 8.230 nan 0.000 0.451 35 G N 0.535 109.338 108.800 0.005 0.000 2.137 35 G HA2 -0.277 3.683 3.960 0.001 0.000 0.237 35 G HA3 -0.277 3.683 3.960 0.001 0.000 0.237 35 G C 0.135 175.075 174.900 0.066 0.000 1.002 35 G CA -0.276 44.848 45.100 0.041 0.000 0.702 35 G HN 0.251 nan 8.290 nan 0.000 0.515 36 L N 0.720 121.995 121.223 0.087 0.000 2.397 36 L HA 0.346 4.687 4.340 0.001 0.000 0.263 36 L C 1.560 178.530 176.870 0.168 0.000 1.136 36 L CA -0.480 54.442 54.840 0.135 0.000 1.019 36 L CB 0.420 42.561 42.059 0.136 0.000 1.352 36 L HN 0.244 nan 8.230 nan 0.000 0.420 37 E N 1.710 121.975 120.200 0.107 0.000 2.204 37 E HA -0.142 4.208 4.350 0.001 0.000 0.194 37 E C 2.010 178.661 176.600 0.085 0.000 0.989 37 E CA 1.062 57.519 56.400 0.095 0.000 0.824 37 E CB 0.209 29.944 29.700 0.058 0.000 0.756 37 E HN 0.868 nan 8.360 nan 0.000 0.477 38 G N 0.781 109.611 108.800 0.050 0.000 2.414 38 G HA2 -0.238 3.722 3.960 0.001 0.000 0.215 38 G HA3 -0.238 3.722 3.960 0.001 0.000 0.215 38 G C 1.235 176.111 174.900 -0.040 0.000 1.188 38 G CA 0.369 45.451 45.100 -0.030 0.000 0.783 38 G HN 0.132 nan 8.290 nan 0.000 0.537 39 F N 1.823 121.687 119.950 -0.143 0.000 2.134 39 F HA 0.014 4.541 4.527 0.001 0.000 0.299 39 F C 3.084 178.835 175.800 -0.082 0.000 1.097 39 F CA 1.115 58.927 58.000 -0.315 0.000 1.264 39 F CB -0.344 38.122 39.000 -0.891 0.000 1.001 39 F HN 0.242 nan 8.300 nan 0.000 0.479 40 A N 0.234 123.202 122.820 0.247 0.000 1.877 40 A HA -0.217 4.103 4.320 0.001 0.000 0.216 40 A C 2.098 179.828 177.584 0.243 0.000 1.186 40 A CA 2.070 54.286 52.037 0.299 0.000 0.620 40 A CB -0.851 18.301 19.000 0.253 0.000 0.822 40 A HN 0.343 nan 8.150 nan 0.000 0.443 41 N N -1.569 117.237 118.700 0.177 0.000 2.188 41 N HA -0.169 4.571 4.740 0.001 0.000 0.184 41 N C 1.373 176.957 175.510 0.124 0.000 1.018 41 N CA 1.291 54.418 53.050 0.128 0.000 0.858 41 N CB -0.555 37.980 38.487 0.079 0.000 0.989 41 N HN 0.763 nan 8.380 nan 0.000 0.426 42 W N 1.150 122.428 121.300 -0.036 0.000 2.338 42 W HA -0.077 4.583 4.660 0.001 0.000 0.304 42 W C 2.014 178.514 176.519 -0.033 0.000 1.212 42 W CA 1.137 58.442 57.345 -0.067 0.000 1.264 42 W CB 0.007 29.384 29.460 -0.138 0.000 1.142 42 W HN -0.041 nan 8.180 nan 0.000 0.512 43 M N 0.323 120.154 119.600 0.386 0.000 2.200 43 M HA -0.131 4.349 4.480 0.001 0.000 0.265 43 M C 1.796 178.186 176.300 0.151 0.000 1.066 43 M CA 1.652 57.135 55.300 0.305 0.000 1.127 43 M CB -1.234 31.621 32.600 0.424 0.000 1.379 43 M HN 0.028 nan 8.290 nan 0.000 0.420 44 K N 0.125 120.622 120.400 0.160 0.000 2.057 44 K HA -0.050 4.270 4.320 0.001 0.000 0.207 44 K C 2.069 178.658 176.600 -0.018 0.000 1.049 44 K CA 1.463 57.825 56.287 0.126 0.000 0.931 44 K CB -0.243 32.343 32.500 0.144 0.000 0.714 44 K HN 0.272 nan 8.250 nan 0.000 0.440 45 A N 1.049 123.804 122.820 -0.108 0.000 1.930 45 A HA -0.217 4.103 4.320 0.001 0.000 0.217 45 A C 2.141 179.552 177.584 -0.289 0.000 1.175 45 A CA 1.468 53.381 52.037 -0.207 0.000 0.627 45 A CB -0.381 18.452 19.000 -0.278 0.000 0.815 45 A HN 0.210 nan 8.150 nan 0.000 0.443 46 Q N -0.080 119.480 119.800 -0.400 0.000 2.119 46 Q HA 0.048 4.388 4.340 0.001 0.000 0.201 46 Q C 1.989 177.863 176.000 -0.210 0.000 0.972 46 Q CA 1.871 57.399 55.803 -0.459 0.000 0.847 46 Q CB -0.606 27.692 28.738 -0.733 0.000 0.903 46 Q HN 0.539 nan 8.270 nan 0.000 0.433 47 A N 0.278 123.064 122.820 -0.056 0.000 1.972 47 A HA -0.197 4.123 4.320 0.001 0.000 0.219 47 A C 1.876 179.461 177.584 0.002 0.000 1.169 47 A CA 1.580 53.668 52.037 0.086 0.000 0.635 47 A CB -0.486 18.600 19.000 0.144 0.000 0.810 47 A HN 0.541 nan 8.150 nan 0.000 0.446 48 E N -0.311 119.848 120.200 -0.069 0.000 2.106 48 E HA -0.158 4.192 4.350 0.001 0.000 0.192 48 E C 1.880 178.408 176.600 -0.119 0.000 0.984 48 E CA 1.015 57.362 56.400 -0.089 0.000 0.806 48 E CB -0.114 29.526 29.700 -0.101 0.000 0.750 48 E HN 0.561 nan 8.360 nan 0.000 0.458 49 E N 0.897 120.997 120.200 -0.168 0.000 2.110 49 E HA -0.187 4.163 4.350 0.001 0.000 0.193 49 E C 1.917 178.211 176.600 -0.509 0.000 0.988 49 E CA 0.847 57.069 56.400 -0.296 0.000 0.804 49 E CB -0.024 29.536 29.700 -0.233 0.000 0.745 49 E HN 0.307 nan 8.360 nan 0.000 0.458 50 E N 0.613 120.716 120.200 -0.162 0.000 2.106 50 E HA -0.087 4.264 4.350 0.001 0.000 0.192 50 E C 2.361 179.020 176.600 0.100 0.000 0.984 50 E CA 0.436 56.886 56.400 0.083 0.000 0.806 50 E CB -0.284 29.580 29.700 0.272 0.000 0.750 50 E HN 0.357 nan 8.360 nan 0.000 0.458 51 I N 1.057 121.649 120.570 0.036 0.000 2.286 51 I HA -0.173 3.997 4.170 0.001 0.000 0.248 51 I C 2.491 178.633 176.117 0.041 0.000 1.115 51 I CA 1.275 62.600 61.300 0.042 0.000 1.392 51 I CB -0.580 37.416 38.000 -0.007 0.000 1.065 51 I HN 0.097 nan 8.210 nan 0.000 0.418 52 G N 0.018 108.796 108.800 -0.037 0.000 2.418 52 G HA2 -0.235 3.725 3.960 0.001 0.000 0.217 52 G HA3 -0.235 3.725 3.960 0.001 0.000 0.217 52 G C 1.378 176.354 174.900 0.126 0.000 1.158 52 G CA 0.789 45.875 45.100 -0.024 0.000 0.771 52 G HN 0.471 nan 8.290 nan 0.000 0.545 53 H N 0.372 119.613 119.070 0.285 0.000 2.423 53 H HA 0.152 4.708 4.556 0.001 0.000 0.297 53 H C 2.897 178.568 175.328 0.572 0.000 1.075 53 H CA 0.539 56.894 56.048 0.511 0.000 1.342 53 H CB 0.149 30.307 29.762 0.659 0.000 1.395 53 H HN 0.438 nan 8.280 nan 0.000 0.530 54 A N 0.955 124.076 122.820 0.501 0.000 1.930 54 A HA -0.099 4.222 4.320 0.001 0.000 0.217 54 A C 2.247 180.078 177.584 0.412 0.000 1.175 54 A CA 0.976 53.267 52.037 0.423 0.000 0.627 54 A CB -0.581 18.570 19.000 0.253 0.000 0.815 54 A HN 0.301 nan 8.150 nan 0.000 0.443 55 L N -1.090 120.308 121.223 0.291 0.000 2.201 55 L HA -0.130 4.210 4.340 0.001 0.000 0.212 55 L C 2.787 179.853 176.870 0.328 0.000 1.105 55 L CA 0.960 55.943 54.840 0.238 0.000 0.775 55 L CB -0.320 41.790 42.059 0.084 0.000 0.913 55 L HN 0.351 nan 8.230 nan 0.000 0.440 56 R N -1.007 119.692 120.500 0.330 0.000 2.092 56 R HA -0.118 4.222 4.340 0.001 0.000 0.231 56 R C 2.209 178.747 176.300 0.396 0.000 1.119 56 R CA 1.290 57.567 56.100 0.296 0.000 0.970 56 R CB -0.283 30.132 30.300 0.191 0.000 0.864 56 R HN 0.198 nan 8.270 nan 0.000 0.440 57 F N -0.742 119.500 119.950 0.486 0.000 2.206 57 F HA -0.176 4.351 4.527 0.001 0.000 0.298 57 F C 2.245 178.187 175.800 0.236 0.000 1.090 57 F CA 1.090 59.303 58.000 0.355 0.000 1.323 57 F CB -0.570 38.571 39.000 0.236 0.000 1.028 57 F HN 0.006 nan 8.300 nan 0.000 0.492 58 Y N 1.376 121.878 120.300 0.337 0.000 2.128 58 Y HA -0.288 4.263 4.550 0.001 0.000 0.284 58 Y C 2.231 178.283 175.900 0.255 0.000 1.154 58 Y CA 1.869 60.124 58.100 0.259 0.000 1.149 58 Y CB -0.598 38.003 38.460 0.235 0.000 0.976 58 Y HN -0.052 nan 8.280 nan 0.000 0.505 59 N N -0.804 118.123 118.700 0.380 0.000 2.188 59 N HA -0.213 4.528 4.740 0.001 0.000 0.184 59 N C 1.700 177.249 175.510 0.066 0.000 1.018 59 N CA 1.590 54.776 53.050 0.226 0.000 0.858 59 N CB -0.961 37.651 38.487 0.208 0.000 0.989 59 N HN 0.532 nan 8.380 nan 0.000 0.426 60 Y N 1.559 121.773 120.300 -0.144 0.000 2.163 60 Y HA 0.007 4.557 4.550 0.001 0.000 0.288 60 Y C 2.187 177.900 175.900 -0.312 0.000 1.136 60 Y CA 1.095 58.956 58.100 -0.398 0.000 1.147 60 Y CB -0.413 37.358 38.460 -1.149 0.000 0.987 60 Y HN -0.075 nan 8.280 nan 0.000 0.509 61 I N -0.811 119.588 120.570 -0.286 0.000 2.151 61 I HA -0.397 3.773 4.170 0.001 0.000 0.243 61 I C 1.732 177.551 176.117 -0.496 0.000 1.080 61 I CA 1.750 62.808 61.300 -0.403 0.000 1.339 61 I CB -0.530 37.257 38.000 -0.355 0.000 1.039 61 I HN 0.203 nan 8.210 nan 0.000 0.409 62 Y N 0.380 120.490 120.300 -0.316 0.000 2.439 62 Y HA -0.172 4.378 4.550 0.001 0.000 0.292 62 Y C 2.142 177.896 175.900 -0.244 0.000 1.130 62 Y CA 0.873 58.807 58.100 -0.276 0.000 1.254 62 Y CB -0.428 37.852 38.460 -0.299 0.000 1.000 62 Y HN 0.191 nan 8.280 nan 0.000 0.554 63 D N -0.499 119.796 120.400 -0.175 0.000 2.269 63 D HA -0.051 4.589 4.640 0.001 0.000 0.208 63 D C 1.394 177.527 176.300 -0.279 0.000 0.963 63 D CA 0.786 54.664 54.000 -0.203 0.000 0.864 63 D CB 0.074 40.745 40.800 -0.215 0.000 0.936 63 D HN 0.164 nan 8.370 nan 0.000 0.505 64 R N 0.772 121.022 120.500 -0.416 0.000 2.515 64 R HA 0.097 4.438 4.340 0.001 0.000 0.294 64 R C 0.181 176.345 176.300 -0.226 0.000 1.021 64 R CA -0.329 55.557 56.100 -0.358 0.000 1.081 64 R CB -0.753 29.237 30.300 -0.517 0.000 1.263 64 R HN -0.015 nan 8.270 nan 0.000 0.557 65 N N 0.136 118.732 118.700 -0.172 0.000 2.747 65 N HA -0.151 4.589 4.740 0.001 0.000 0.249 65 N C -0.047 175.378 175.510 -0.142 0.000 1.107 65 N CA 1.084 54.069 53.050 -0.109 0.000 0.707 65 N CB -0.825 37.616 38.487 -0.077 0.000 1.054 65 N HN 0.499 nan 8.380 nan 0.000 0.555 66 G N -0.370 108.282 108.800 -0.246 0.000 2.557 66 G HA2 0.634 4.595 3.960 0.001 0.000 0.302 66 G HA3 0.634 4.595 3.960 0.001 0.000 0.302 66 G C -0.543 174.086 174.900 -0.451 0.000 1.311 66 G CA -0.506 44.414 45.100 -0.299 0.000 1.030 66 G HN 0.387 nan 8.290 nan 0.000 0.509 67 R N -0.669 119.588 120.500 -0.404 0.000 2.476 67 R HA 0.483 4.823 4.340 0.001 0.000 0.305 67 R C -1.100 174.975 176.300 -0.375 0.000 0.965 67 R CA -0.522 55.339 56.100 -0.398 0.000 0.867 67 R CB 1.481 31.703 30.300 -0.130 0.000 1.176 67 R HN 0.306 nan 8.270 nan 0.000 0.447 68 V N 4.373 124.018 119.914 -0.449 0.000 2.508 68 V HA 0.249 4.369 4.120 0.001 0.000 0.281 68 V C 0.185 176.278 176.094 -0.003 0.000 1.041 68 V CA -0.015 62.181 62.300 -0.173 0.000 1.016 68 V CB 1.132 32.928 31.823 -0.044 0.000 0.984 68 V HN 0.754 nan 8.190 nan 0.000 0.478 69 E N 4.783 124.983 120.200 -0.001 0.000 2.176 69 E HA 0.480 4.831 4.350 0.001 0.000 0.267 69 E C -1.321 175.303 176.600 0.040 0.000 0.893 69 E CA -0.730 55.685 56.400 0.025 0.000 0.761 69 E CB 1.490 31.191 29.700 0.002 0.000 1.133 69 E HN 0.594 nan 8.360 nan 0.000 0.409 70 L N 4.682 125.939 121.223 0.056 0.000 2.260 70 L HA 0.301 4.641 4.340 0.001 0.000 0.289 70 L C -0.036 176.854 176.870 0.032 0.000 1.057 70 L CA -0.681 54.191 54.840 0.054 0.000 0.811 70 L CB 0.824 42.922 42.059 0.066 0.000 1.184 70 L HN 0.471 nan 8.230 nan 0.000 0.429 71 D N 2.127 122.542 120.400 0.025 0.000 2.383 71 D HA 0.141 4.782 4.640 0.001 0.000 0.248 71 D C 0.106 176.417 176.300 0.018 0.000 1.170 71 D CA -0.426 53.584 54.000 0.016 0.000 0.977 71 D CB 0.993 41.799 40.800 0.009 0.000 1.120 71 D HN 0.546 nan 8.370 nan 0.000 0.481 72 E N -0.250 119.958 120.200 0.013 0.000 2.404 72 E HA 0.244 4.595 4.350 0.001 0.000 0.261 72 E C -0.499 176.117 176.600 0.026 0.000 1.074 72 E CA -0.184 56.224 56.400 0.014 0.000 0.917 72 E CB 0.507 30.214 29.700 0.012 0.000 0.965 72 E HN 0.290 nan 8.360 nan 0.000 0.433 73 I N 3.332 123.920 120.570 0.030 0.000 2.330 73 I HA 0.265 4.435 4.170 0.001 0.000 0.289 73 I C -1.837 174.366 176.117 0.143 0.000 1.001 73 I CA -2.376 58.978 61.300 0.090 0.000 1.193 73 I CB 1.070 39.088 38.000 0.030 0.000 1.345 73 I HN 0.558 nan 8.210 nan 0.000 0.461 74 P HA 0.070 nan 4.420 nan 0.000 0.272 74 P C -0.694 176.783 177.300 0.296 0.000 1.230 74 P CA -0.636 62.533 63.100 0.115 0.000 0.788 74 P CB 0.817 32.475 31.700 -0.068 0.000 0.949 75 K N 2.694 123.216 120.400 0.204 0.000 2.416 75 K HA 0.156 4.477 4.320 0.001 0.000 0.283 75 K C -1.876 174.833 176.600 0.180 0.000 1.037 75 K CA -1.189 55.219 56.287 0.203 0.000 0.995 75 K CB -0.220 32.336 32.500 0.093 0.000 0.938 75 K HN 0.335 nan 8.250 nan 0.000 0.475 76 P HA 0.258 nan 4.420 nan 0.000 0.279 76 P C -2.656 174.589 177.300 -0.091 0.000 1.252 76 P CA -1.624 61.517 63.100 0.068 0.000 0.811 76 P CB 0.161 31.772 31.700 -0.147 0.000 1.035 77 P HA 0.008 nan 4.420 nan 0.000 0.264 77 P C 0.754 177.713 177.300 -0.569 0.000 1.183 77 P CA 0.188 63.025 63.100 -0.439 0.000 0.763 77 P CB 0.868 32.160 31.700 -0.679 0.000 0.807 78 K N 2.078 122.179 120.400 -0.499 0.000 2.076 78 K HA -0.019 4.301 4.320 0.001 0.000 0.204 78 K C 0.465 176.790 176.600 -0.460 0.000 1.051 78 K CA 1.019 57.090 56.287 -0.360 0.000 0.949 78 K CB 0.390 32.754 32.500 -0.228 0.000 0.726 78 K HN 0.521 nan 8.250 nan 0.000 0.443 79 E N -1.042 118.721 120.200 -0.729 0.000 2.369 79 E HA 0.266 4.617 4.350 0.001 0.000 0.270 79 E C -1.364 174.606 176.600 -1.050 0.000 0.909 79 E CA -0.856 55.155 56.400 -0.649 0.000 0.775 79 E CB 1.714 31.240 29.700 -0.290 0.000 1.270 79 E HN 0.099 nan 8.360 nan 0.000 0.445 80 W N 0.587 121.408 121.300 -0.800 0.000 2.950 80 W HA 0.240 4.901 4.660 0.001 0.000 0.340 80 W C 0.860 177.173 176.519 -0.344 0.000 1.139 80 W CA -0.425 56.573 57.345 -0.578 0.000 1.188 80 W CB 1.509 30.560 29.460 -0.681 0.000 1.426 80 W HN 0.698 nan 8.180 nan 0.000 0.531 81 E N 0.953 121.186 120.200 0.056 0.000 2.085 81 E HA -0.142 4.209 4.350 0.001 0.000 0.194 81 E C 0.770 177.463 176.600 0.154 0.000 0.994 81 E CA 1.506 57.955 56.400 0.080 0.000 0.801 81 E CB 0.301 30.038 29.700 0.063 0.000 0.743 81 E HN 0.313 nan 8.360 nan 0.000 0.453 82 S N -1.928 113.884 115.700 0.187 0.000 2.607 82 S HA 0.266 4.736 4.470 0.001 0.000 0.273 82 S C -2.570 172.191 174.600 0.267 0.000 1.148 82 S CA -1.383 56.946 58.200 0.216 0.000 0.833 82 S CB 1.890 65.169 63.200 0.131 0.000 1.130 82 S HN -0.306 nan 8.310 nan 0.000 0.470 83 P HA -0.078 nan 4.420 nan 0.000 0.217 83 P C 1.617 179.110 177.300 0.322 0.000 1.148 83 P CA 0.643 63.956 63.100 0.355 0.000 0.828 83 P CB -0.009 31.755 31.700 0.108 0.000 0.783 84 L N -0.308 121.025 121.223 0.182 0.000 2.027 84 L HA -0.114 4.226 4.340 0.001 0.000 0.206 84 L C 1.898 178.878 176.870 0.184 0.000 1.074 84 L CA 2.064 56.997 54.840 0.154 0.000 0.745 84 L CB -0.980 41.135 42.059 0.093 0.000 0.898 84 L HN -0.225 nan 8.230 nan 0.000 0.433 85 K N -0.136 120.360 120.400 0.159 0.000 2.217 85 K HA 0.066 4.386 4.320 0.001 0.000 0.202 85 K C 2.035 178.682 176.600 0.078 0.000 1.051 85 K CA 1.053 57.431 56.287 0.150 0.000 0.952 85 K CB -0.384 32.213 32.500 0.162 0.000 0.736 85 K HN 0.487 nan 8.250 nan 0.000 0.453 86 A N 0.182 122.978 122.820 -0.041 0.000 1.930 86 A HA -0.072 4.249 4.320 0.001 0.000 0.217 86 A C 1.935 179.340 177.584 -0.298 0.000 1.175 86 A CA 1.000 52.701 52.037 -0.561 0.000 0.627 86 A CB -0.529 18.171 19.000 -0.499 0.000 0.815 86 A HN 0.186 nan 8.150 nan 0.000 0.443 87 F N 0.010 119.952 119.950 -0.013 0.000 2.367 87 F HA 0.000 4.528 4.527 0.001 0.000 0.298 87 F C 2.359 178.229 175.800 0.116 0.000 1.094 87 F CA 1.231 59.276 58.000 0.074 0.000 1.409 87 F CB 0.045 39.094 39.000 0.081 0.000 1.064 87 F HN 0.288 nan 8.300 nan 0.000 0.528 88 E N -0.048 120.304 120.200 0.254 0.000 2.106 88 E HA -0.173 4.177 4.350 0.001 0.000 0.192 88 E C 2.329 179.065 176.600 0.226 0.000 0.984 88 E CA 0.937 57.486 56.400 0.249 0.000 0.806 88 E CB -0.186 29.632 29.700 0.197 0.000 0.750 88 E HN 0.369 nan 8.360 nan 0.000 0.458 89 A N 1.088 123.993 122.820 0.141 0.000 1.968 89 A HA 0.049 4.369 4.320 0.001 0.000 0.217 89 A C 2.276 179.939 177.584 0.132 0.000 1.169 89 A CA 1.247 53.377 52.037 0.154 0.000 0.638 89 A CB -0.268 18.880 19.000 0.247 0.000 0.812 89 A HN 0.271 nan 8.150 nan 0.000 0.446 90 A N -1.360 121.503 122.820 0.071 0.000 1.897 90 A HA -0.048 4.273 4.320 0.001 0.000 0.215 90 A C 2.122 179.905 177.584 0.331 0.000 1.181 90 A CA 1.529 53.665 52.037 0.164 0.000 0.620 90 A CB -0.766 18.283 19.000 0.081 0.000 0.821 90 A HN 0.663 nan 8.150 nan 0.000 0.443 91 Y N 0.556 120.976 120.300 0.200 0.000 2.242 91 Y HA -0.116 4.434 4.550 0.001 0.000 0.291 91 Y C 2.242 178.258 175.900 0.193 0.000 1.137 91 Y CA 1.879 60.103 58.100 0.207 0.000 1.181 91 Y CB -0.231 38.344 38.460 0.192 0.000 0.989 91 Y HN 0.510 nan 8.280 nan 0.000 0.527 92 E N -1.301 118.970 120.200 0.118 0.000 2.106 92 E HA -0.300 4.050 4.350 0.001 0.000 0.192 92 E C 1.884 178.543 176.600 0.098 0.000 0.984 92 E CA 1.332 57.755 56.400 0.039 0.000 0.806 92 E CB -0.325 29.445 29.700 0.118 0.000 0.750 92 E HN 0.677 nan 8.360 nan 0.000 0.458 93 H N 0.263 119.393 119.070 0.100 0.000 2.428 93 H HA -0.009 4.548 4.556 0.001 0.000 0.296 93 H C 1.882 177.338 175.328 0.214 0.000 1.062 93 H CA 1.374 57.526 56.048 0.172 0.000 1.350 93 H CB 0.315 30.154 29.762 0.127 0.000 1.403 93 H HN 0.096 nan 8.280 nan 0.000 0.533 94 E N 0.709 121.024 120.200 0.192 0.000 2.110 94 E HA -0.133 4.217 4.350 0.001 0.000 0.193 94 E C 1.882 178.463 176.600 -0.032 0.000 0.988 94 E CA 0.854 57.328 56.400 0.122 0.000 0.804 94 E CB 0.034 29.851 29.700 0.195 0.000 0.745 94 E HN 0.558 nan 8.360 nan 0.000 0.458 95 K N -0.201 120.139 120.400 -0.099 0.000 2.217 95 K HA -0.085 4.236 4.320 0.001 0.000 0.202 95 K C 1.999 178.568 176.600 -0.052 0.000 1.051 95 K CA 0.562 56.782 56.287 -0.110 0.000 0.952 95 K CB -0.182 32.220 32.500 -0.164 0.000 0.736 95 K HN 0.055 nan 8.250 nan 0.000 0.453 96 F N 1.892 121.736 119.950 -0.177 0.000 2.186 96 F HA -0.154 4.373 4.527 0.001 0.000 0.299 96 F C 1.746 177.410 175.800 -0.226 0.000 1.090 96 F CA 1.016 58.900 58.000 -0.195 0.000 1.307 96 F CB 0.015 38.869 39.000 -0.243 0.000 1.019 96 F HN -0.154 nan 8.300 nan 0.000 0.489 97 I N -0.136 120.190 120.570 -0.407 0.000 2.202 97 I HA -0.219 3.951 4.170 0.001 0.000 0.242 97 I C 2.492 178.369 176.117 -0.401 0.000 1.091 97 I CA 1.264 62.310 61.300 -0.422 0.000 1.368 97 I CB -1.686 36.219 38.000 -0.158 0.000 1.058 97 I HN 0.119 nan 8.210 nan 0.000 0.410 98 S N 0.711 116.195 115.700 -0.360 0.000 2.370 98 S HA -0.244 4.226 4.470 0.001 0.000 0.226 98 S C 2.012 176.080 174.600 -0.887 0.000 1.033 98 S CA 1.663 59.512 58.200 -0.584 0.000 1.011 98 S CB -0.240 62.695 63.200 -0.442 0.000 0.852 98 S HN 0.404 nan 8.310 nan 0.000 0.457 99 K N 1.531 121.651 120.400 -0.466 0.000 2.057 99 K HA -0.098 4.223 4.320 0.001 0.000 0.206 99 K C 2.254 178.714 176.600 -0.234 0.000 1.050 99 K CA 1.613 57.781 56.287 -0.198 0.000 0.935 99 K CB -0.272 32.200 32.500 -0.047 0.000 0.715 99 K HN 0.437 nan 8.250 nan 0.000 0.439 100 S N 0.444 115.902 115.700 -0.402 0.000 2.423 100 S HA -0.085 4.386 4.470 0.001 0.000 0.231 100 S C 1.891 176.337 174.600 -0.257 0.000 1.014 100 S CA 0.746 58.728 58.200 -0.363 0.000 0.965 100 S CB -0.305 62.559 63.200 -0.559 0.000 0.785 100 S HN 0.212 nan 8.310 nan 0.000 0.495 101 I N 0.732 121.121 120.570 -0.302 0.000 2.286 101 I HA -0.032 4.138 4.170 0.001 0.000 0.245 101 I C 2.235 178.305 176.117 -0.079 0.000 1.104 101 I CA 1.018 62.194 61.300 -0.206 0.000 1.397 101 I CB -1.527 36.324 38.000 -0.248 0.000 1.072 101 I HN 0.220 nan 8.210 nan 0.000 0.417 102 Y N 1.717 121.980 120.300 -0.062 0.000 2.165 102 Y HA -0.191 4.359 4.550 0.001 0.000 0.286 102 Y C 2.613 178.488 175.900 -0.041 0.000 1.155 102 Y CA 0.893 58.967 58.100 -0.044 0.000 1.164 102 Y CB -1.024 37.410 38.460 -0.043 0.000 0.978 102 Y HN 0.327 nan 8.280 nan 0.000 0.513 103 E N -0.339 119.917 120.200 0.093 0.000 2.208 103 E HA -0.131 4.219 4.350 0.001 0.000 0.193 103 E C 2.150 178.761 176.600 0.018 0.000 0.988 103 E CA 0.636 57.057 56.400 0.036 0.000 0.828 103 E CB -0.283 29.415 29.700 -0.004 0.000 0.763 103 E HN 0.406 nan 8.360 nan 0.000 0.478 104 L N 0.371 121.599 121.223 0.008 0.000 2.109 104 L HA -0.113 4.227 4.340 0.001 0.000 0.207 104 L C 2.449 179.346 176.870 0.045 0.000 1.086 104 L CA 0.827 55.680 54.840 0.022 0.000 0.760 104 L CB -0.213 41.861 42.059 0.025 0.000 0.910 104 L HN 0.134 nan 8.230 nan 0.000 0.437 105 A N -0.340 122.515 122.820 0.058 0.000 1.930 105 A HA -0.119 4.201 4.320 0.001 0.000 0.217 105 A C 2.436 180.039 177.584 0.031 0.000 1.175 105 A CA 1.523 53.595 52.037 0.058 0.000 0.627 105 A CB -0.580 18.474 19.000 0.091 0.000 0.815 105 A HN 0.401 nan 8.150 nan 0.000 0.443 106 A N -0.802 122.037 122.820 0.031 0.000 1.968 106 A HA 0.080 4.401 4.320 0.001 0.000 0.217 106 A C 2.056 179.639 177.584 -0.002 0.000 1.169 106 A CA 1.487 53.529 52.037 0.009 0.000 0.638 106 A CB -0.447 18.561 19.000 0.013 0.000 0.812 106 A HN 0.554 nan 8.150 nan 0.000 0.446 107 L N -0.542 120.684 121.223 0.005 0.000 2.156 107 L HA 0.060 4.400 4.340 0.001 0.000 0.208 107 L C 2.600 179.466 176.870 -0.006 0.000 1.095 107 L CA 1.800 56.641 54.840 0.001 0.000 0.770 107 L CB -0.511 41.553 42.059 0.008 0.000 0.914 107 L HN 0.316 nan 8.230 nan 0.000 0.439 108 A N -0.949 121.870 122.820 -0.002 0.000 1.929 108 A HA -0.165 4.155 4.320 0.001 0.000 0.216 108 A C 2.161 179.694 177.584 -0.085 0.000 1.176 108 A CA 1.554 53.580 52.037 -0.017 0.000 0.628 108 A CB -0.466 18.542 19.000 0.013 0.000 0.816 108 A HN 0.553 nan 8.150 nan 0.000 0.444 109 E N -0.701 119.449 120.200 -0.083 0.000 2.208 109 E HA -0.149 4.201 4.350 0.001 0.000 0.193 109 E C 1.961 178.496 176.600 -0.108 0.000 0.988 109 E CA 0.955 57.278 56.400 -0.128 0.000 0.828 109 E CB -0.025 29.627 29.700 -0.079 0.000 0.763 109 E HN 0.802 nan 8.360 nan 0.000 0.478 110 E N 1.199 121.361 120.200 -0.064 0.000 2.072 110 E HA -0.158 4.193 4.350 0.001 0.000 0.190 110 E C 1.227 177.799 176.600 -0.046 0.000 0.982 110 E CA 0.762 57.136 56.400 -0.044 0.000 0.803 110 E CB 0.206 29.891 29.700 -0.025 0.000 0.755 110 E HN 0.185 nan 8.360 nan 0.000 0.453 111 E N 0.217 120.388 120.200 -0.047 0.000 2.476 111 E HA -0.002 4.348 4.350 0.001 0.000 0.191 111 E C -0.284 176.284 176.600 -0.053 0.000 1.064 111 E CA -0.042 56.337 56.400 -0.034 0.000 0.866 111 E CB 0.193 29.884 29.700 -0.016 0.000 0.952 111 E HN 0.143 nan 8.360 nan 0.000 0.492 112 K N 1.158 121.486 120.400 -0.119 0.000 3.069 112 K HA -0.181 4.140 4.320 0.001 0.000 0.267 112 K C -0.433 176.047 176.600 -0.200 0.000 1.082 112 K CA 0.592 56.749 56.287 -0.217 0.000 0.782 112 K CB -0.903 31.561 32.500 -0.060 0.000 1.230 112 K HN 0.091 nan 8.250 nan 0.000 0.488 113 D N 0.198 120.513 120.400 -0.143 0.000 2.483 113 D HA 0.085 4.725 4.640 0.001 0.000 0.220 113 D C 0.571 176.855 176.300 -0.025 0.000 1.173 113 D CA -0.069 53.919 54.000 -0.019 0.000 0.964 113 D CB 0.033 40.850 40.800 0.028 0.000 1.046 113 D HN 0.166 nan 8.370 nan 0.000 0.517 114 Y N 0.922 121.264 120.300 0.071 0.000 2.293 114 Y HA -0.164 4.387 4.550 0.001 0.000 0.291 114 Y C 2.592 178.551 175.900 0.100 0.000 1.137 114 Y CA 0.711 58.855 58.100 0.073 0.000 1.202 114 Y CB 0.108 38.603 38.460 0.058 0.000 0.990 114 Y HN 0.291 nan 8.280 nan 0.000 0.537 115 S N -0.743 115.118 115.700 0.269 0.000 2.356 115 S HA -0.176 4.294 4.470 0.001 0.000 0.223 115 S C 2.052 176.823 174.600 0.285 0.000 1.032 115 S CA 1.873 60.233 58.200 0.267 0.000 1.005 115 S CB -0.555 62.797 63.200 0.254 0.000 0.867 115 S HN 0.474 nan 8.310 nan 0.000 0.449 116 T N 1.611 116.319 114.554 0.256 0.000 2.857 116 T HA -0.019 4.331 4.350 0.001 0.000 0.266 116 T C 1.902 176.684 174.700 0.137 0.000 1.048 116 T CA 1.156 63.362 62.100 0.178 0.000 1.139 116 T CB -0.190 68.800 68.868 0.203 0.000 0.874 116 T HN 0.169 nan 8.240 nan 0.000 0.455 117 R N 2.037 122.604 120.500 0.112 0.000 2.081 117 R HA 0.091 4.432 4.340 0.001 0.000 0.235 117 R C 2.312 178.670 176.300 0.097 0.000 1.131 117 R CA 1.708 57.857 56.100 0.081 0.000 0.960 117 R CB -0.967 29.356 30.300 0.039 0.000 0.856 117 R HN 0.347 nan 8.270 nan 0.000 0.436 118 A N -0.518 122.383 122.820 0.135 0.000 1.969 118 A HA -0.080 4.241 4.320 0.001 0.000 0.218 118 A C 2.068 179.721 177.584 0.114 0.000 1.169 118 A CA 1.188 53.303 52.037 0.129 0.000 0.635 118 A CB -0.780 18.313 19.000 0.156 0.000 0.810 118 A HN 0.505 nan 8.150 nan 0.000 0.445 119 F N 0.542 120.447 119.950 -0.074 0.000 2.146 119 F HA -0.037 4.490 4.527 0.001 0.000 0.298 119 F C 1.584 177.359 175.800 -0.043 0.000 1.096 119 F CA 1.459 59.342 58.000 -0.195 0.000 1.275 119 F CB -0.280 38.279 39.000 -0.734 0.000 1.008 119 F HN 0.103 nan 8.300 nan 0.000 0.480 120 L N 0.266 121.350 121.223 -0.231 0.000 2.465 120 L HA -0.084 4.256 4.340 0.001 0.000 0.224 120 L C 2.165 179.025 176.870 -0.016 0.000 1.145 120 L CA 0.882 55.620 54.840 -0.171 0.000 0.834 120 L CB -0.669 41.380 42.059 -0.017 0.000 0.944 120 L HN 0.161 nan 8.230 nan 0.000 0.451 121 E N -0.068 120.126 120.200 -0.011 0.000 2.153 121 E HA -0.280 4.070 4.350 0.001 0.000 0.194 121 E C 1.940 178.531 176.600 -0.015 0.000 0.988 121 E CA 1.357 57.764 56.400 0.012 0.000 0.811 121 E CB -0.195 29.523 29.700 0.030 0.000 0.746 121 E HN 0.456 nan 8.360 nan 0.000 0.466 122 W N -0.507 120.644 121.300 -0.249 0.000 2.358 122 W HA -0.158 4.502 4.660 0.001 0.000 0.303 122 W C 1.456 177.718 176.519 -0.429 0.000 1.208 122 W CA 1.689 58.810 57.345 -0.373 0.000 1.274 122 W CB -0.349 28.775 29.460 -0.559 0.000 1.138 122 W HN 0.094 nan 8.180 nan 0.000 0.515 123 F N -0.019 119.887 119.950 -0.073 0.000 2.206 123 F HA -0.096 4.431 4.527 0.001 0.000 0.298 123 F C 2.175 177.835 175.800 -0.233 0.000 1.090 123 F CA 1.352 59.250 58.000 -0.171 0.000 1.323 123 F CB -0.890 38.047 39.000 -0.105 0.000 1.028 123 F HN -0.208 nan 8.300 nan 0.000 0.492 124 I N 0.075 120.649 120.570 0.005 0.000 2.179 124 I HA -0.325 3.845 4.170 0.001 0.000 0.242 124 I C 2.125 178.193 176.117 -0.083 0.000 1.088 124 I CA 1.265 62.560 61.300 -0.008 0.000 1.357 124 I CB -0.504 37.534 38.000 0.062 0.000 1.051 124 I HN 0.155 nan 8.210 nan 0.000 0.409 125 N N 0.348 118.943 118.700 -0.175 0.000 2.244 125 N HA -0.192 4.549 4.740 0.001 0.000 0.183 125 N C 1.843 177.152 175.510 -0.335 0.000 1.016 125 N CA 0.996 53.907 53.050 -0.231 0.000 0.866 125 N CB -0.204 38.124 38.487 -0.265 0.000 0.980 125 N HN 0.460 nan 8.380 nan 0.000 0.430 126 E N 1.203 121.086 120.200 -0.530 0.000 2.107 126 E HA -0.136 4.215 4.350 0.001 0.000 0.191 126 E C 1.241 177.663 176.600 -0.297 0.000 0.982 126 E CA 0.863 56.902 56.400 -0.602 0.000 0.809 126 E CB 0.155 29.180 29.700 -1.126 0.000 0.756 126 E HN 0.227 nan 8.360 nan 0.000 0.459 127 Q N 0.464 120.143 119.800 -0.203 0.000 2.291 127 Q HA -0.048 4.292 4.340 0.001 0.000 0.205 127 Q C 2.352 178.331 176.000 -0.036 0.000 0.970 127 Q CA 0.661 56.409 55.803 -0.092 0.000 0.876 127 Q CB -0.023 28.657 28.738 -0.096 0.000 0.935 127 Q HN 0.236 nan 8.270 nan 0.000 0.455 128 V N 1.004 120.888 119.914 -0.049 0.000 2.358 128 V HA -0.227 3.893 4.120 0.001 0.000 0.246 128 V C 2.164 178.259 176.094 0.002 0.000 1.047 128 V CA 1.705 64.002 62.300 -0.005 0.000 1.035 128 V CB -0.382 31.430 31.823 -0.019 0.000 0.658 128 V HN 0.352 nan 8.190 nan 0.000 0.452 129 E N -0.448 119.727 120.200 -0.042 0.000 2.072 129 E HA -0.187 4.163 4.350 0.001 0.000 0.191 129 E C 2.375 178.994 176.600 0.031 0.000 0.985 129 E CA 0.998 57.386 56.400 -0.021 0.000 0.801 129 E CB -0.066 29.592 29.700 -0.070 0.000 0.750 129 E HN 0.579 nan 8.360 nan 0.000 0.452 130 E N 0.758 120.975 120.200 0.028 0.000 2.085 130 E HA -0.206 4.144 4.350 0.001 0.000 0.194 130 E C 1.976 178.677 176.600 0.169 0.000 0.994 130 E CA 1.032 57.488 56.400 0.092 0.000 0.801 130 E CB -0.038 29.710 29.700 0.081 0.000 0.743 130 E HN 0.360 nan 8.360 nan 0.000 0.453 131 E N 0.396 120.695 120.200 0.165 0.000 2.047 131 E HA -0.119 4.231 4.350 0.001 0.000 0.191 131 E C 2.038 178.797 176.600 0.265 0.000 0.987 131 E CA 0.853 57.416 56.400 0.272 0.000 0.799 131 E CB -0.088 29.757 29.700 0.241 0.000 0.752 131 E HN 0.164 nan 8.360 nan 0.000 0.449 132 A N 0.809 123.725 122.820 0.160 0.000 2.019 132 A HA -0.170 4.150 4.320 0.001 0.000 0.219 132 A C 2.209 179.846 177.584 0.089 0.000 1.164 132 A CA 1.615 53.712 52.037 0.100 0.000 0.644 132 A CB -0.400 18.635 19.000 0.060 0.000 0.805 132 A HN 0.191 nan 8.150 nan 0.000 0.449 133 S N -0.815 114.967 115.700 0.136 0.000 2.371 133 S HA -0.086 4.385 4.470 0.001 0.000 0.224 133 S C 1.867 176.596 174.600 0.215 0.000 1.029 133 S CA 1.501 59.811 58.200 0.182 0.000 0.978 133 S CB -0.327 63.017 63.200 0.240 0.000 0.833 133 S HN 0.290 nan 8.310 nan 0.000 0.466 134 V N 1.696 121.774 119.914 0.273 0.000 2.379 134 V HA -0.013 4.107 4.120 0.001 0.000 0.245 134 V C 2.502 178.691 176.094 0.158 0.000 1.044 134 V CA 1.877 64.371 62.300 0.324 0.000 1.036 134 V CB -0.624 31.457 31.823 0.429 0.000 0.664 134 V HN 0.387 nan 8.190 nan 0.000 0.453 135 K N 1.142 121.549 120.400 0.010 0.000 2.097 135 K HA -0.197 4.124 4.320 0.001 0.000 0.206 135 K C 2.137 178.630 176.600 -0.177 0.000 1.049 135 K CA 1.667 57.787 56.287 -0.277 0.000 0.933 135 K CB -0.389 31.898 32.500 -0.356 0.000 0.717 135 K HN 0.377 nan 8.250 nan 0.000 0.442 136 K N 0.205 120.543 120.400 -0.103 0.000 2.063 136 K HA -0.137 4.184 4.320 0.001 0.000 0.208 136 K C 1.874 178.358 176.600 -0.194 0.000 1.048 136 K CA 1.882 58.094 56.287 -0.124 0.000 0.928 136 K CB -0.157 32.294 32.500 -0.082 0.000 0.713 136 K HN 0.211 nan 8.250 nan 0.000 0.442 137 I N 0.881 121.297 120.570 -0.258 0.000 2.406 137 I HA -0.209 3.962 4.170 0.001 0.000 0.249 137 I C 2.366 178.206 176.117 -0.460 0.000 1.122 137 I CA 0.439 61.461 61.300 -0.464 0.000 1.431 137 I CB -0.150 37.368 38.000 -0.802 0.000 1.087 137 I HN 0.190 nan 8.210 nan 0.000 0.424 138 L N 0.899 121.933 121.223 -0.316 0.000 2.012 138 L HA -0.264 4.077 4.340 0.001 0.000 0.210 138 L C 2.009 178.800 176.870 -0.132 0.000 1.073 138 L CA 1.824 56.557 54.840 -0.178 0.000 0.748 138 L CB -0.358 41.654 42.059 -0.079 0.000 0.891 138 L HN 0.235 nan 8.230 nan 0.000 0.431 139 D N -0.178 120.139 120.400 -0.139 0.000 2.178 139 D HA -0.172 4.468 4.640 0.001 0.000 0.202 139 D C 2.111 178.384 176.300 -0.045 0.000 0.974 139 D CA 1.103 55.053 54.000 -0.083 0.000 0.841 139 D CB -0.003 40.737 40.800 -0.101 0.000 0.953 139 D HN 0.384 nan 8.370 nan 0.000 0.478 140 K N -0.050 120.285 120.400 -0.107 0.000 2.217 140 K HA 0.065 4.385 4.320 0.001 0.000 0.202 140 K C 2.049 178.664 176.600 0.026 0.000 1.051 140 K CA 0.266 56.514 56.287 -0.065 0.000 0.952 140 K CB 0.171 32.574 32.500 -0.162 0.000 0.736 140 K HN 0.146 nan 8.250 nan 0.000 0.453 141 L N 0.588 121.783 121.223 -0.047 0.000 2.270 141 L HA -0.077 4.264 4.340 0.001 0.000 0.210 141 L C 2.047 178.936 176.870 0.032 0.000 1.104 141 L CA 0.896 55.726 54.840 -0.016 0.000 0.804 141 L CB -0.074 41.939 42.059 -0.076 0.000 0.937 141 L HN 0.050 nan 8.230 nan 0.000 0.450 142 K N -0.440 119.986 120.400 0.043 0.000 2.097 142 K HA -0.154 4.167 4.320 0.001 0.000 0.205 142 K C 1.948 178.601 176.600 0.089 0.000 1.050 142 K CA 1.188 57.509 56.287 0.058 0.000 0.938 142 K CB -0.104 32.428 32.500 0.053 0.000 0.718 142 K HN 0.085 nan 8.250 nan 0.000 0.442 143 F N 0.975 120.903 119.950 -0.037 0.000 2.451 143 F HA -0.040 4.488 4.527 0.001 0.000 0.299 143 F C 0.575 176.363 175.800 -0.021 0.000 1.101 143 F CA 0.426 58.408 58.000 -0.030 0.000 1.436 143 F CB 0.260 39.235 39.000 -0.041 0.000 1.074 143 F HN -0.165 nan 8.300 nan 0.000 0.553 144 A N 0.150 123.000 122.820 0.049 0.000 3.159 144 A HA 0.328 4.648 4.320 0.001 0.000 0.330 144 A C 1.009 178.589 177.584 -0.007 0.000 1.032 144 A CA -0.609 51.425 52.037 -0.005 0.000 0.841 144 A CB 0.035 19.074 19.000 0.065 0.000 1.093 144 A HN 0.264 nan 8.150 nan 0.000 0.478 145 K N 0.153 120.533 120.400 -0.034 0.000 1.980 145 K HA -0.018 4.302 4.320 0.001 0.000 0.208 145 K C -0.213 176.381 176.600 -0.011 0.000 1.043 145 K CA 1.151 57.429 56.287 -0.015 0.000 0.938 145 K CB 0.128 32.615 32.500 -0.022 0.000 0.724 145 K HN 0.457 nan 8.250 nan 0.000 0.438 146 D N 0.565 120.950 120.400 -0.025 0.000 2.894 146 D HA 0.067 4.707 4.640 0.001 0.000 0.273 146 D C -0.900 175.388 176.300 -0.020 0.000 1.328 146 D CA 0.212 54.201 54.000 -0.017 0.000 0.845 146 D CB 0.913 41.701 40.800 -0.020 0.000 1.072 146 D HN -0.095 nan 8.370 nan 0.000 0.484 147 S N 1.024 116.716 115.700 -0.014 0.000 2.664 147 S HA 0.365 4.836 4.470 0.001 0.000 0.262 147 S C -2.067 172.547 174.600 0.023 0.000 1.229 147 S CA -1.360 56.837 58.200 -0.006 0.000 1.151 147 S CB 1.325 64.511 63.200 -0.023 0.000 1.054 147 S HN -0.173 nan 8.310 nan 0.000 0.483 148 P HA 0.010 nan 4.420 nan 0.000 0.229 148 P C 0.968 178.319 177.300 0.085 0.000 1.160 148 P CA 0.607 63.738 63.100 0.052 0.000 0.777 148 P CB 0.253 31.970 31.700 0.028 0.000 0.814 149 Q N -0.440 119.393 119.800 0.056 0.000 2.079 149 Q HA -0.070 4.271 4.340 0.001 0.000 0.200 149 Q C 2.018 178.102 176.000 0.139 0.000 0.974 149 Q CA 1.364 57.209 55.803 0.071 0.000 0.840 149 Q CB -0.820 27.935 28.738 0.028 0.000 0.898 149 Q HN 0.290 nan 8.270 nan 0.000 0.430 150 I N -0.454 120.182 120.570 0.110 0.000 2.617 150 I HA -0.141 4.029 4.170 0.001 0.000 0.256 150 I C 1.815 178.012 176.117 0.134 0.000 1.167 150 I CA 0.251 61.625 61.300 0.123 0.000 1.469 150 I CB -0.081 37.991 38.000 0.119 0.000 1.098 150 I HN 0.164 nan 8.210 nan 0.000 0.436 151 L N 0.414 121.718 121.223 0.135 0.000 2.141 151 L HA -0.173 4.168 4.340 0.001 0.000 0.209 151 L C 2.223 179.212 176.870 0.198 0.000 1.094 151 L CA 1.718 56.645 54.840 0.145 0.000 0.763 151 L CB -0.613 41.500 42.059 0.089 0.000 0.908 151 L HN 0.159 nan 8.230 nan 0.000 0.437 152 F N -0.549 119.439 119.950 0.063 0.000 2.146 152 F HA -0.182 4.345 4.527 0.001 0.000 0.298 152 F C 2.233 178.063 175.800 0.050 0.000 1.096 152 F CA 1.681 59.716 58.000 0.058 0.000 1.275 152 F CB -0.102 38.918 39.000 0.035 0.000 1.008 152 F HN 0.023 nan 8.300 nan 0.000 0.480 153 M N -0.493 119.206 119.600 0.166 0.000 2.319 153 M HA -0.131 4.350 4.480 0.001 0.000 0.265 153 M C 2.092 178.359 176.300 -0.056 0.000 1.068 153 M CA 1.118 56.447 55.300 0.048 0.000 1.118 153 M CB -0.327 32.340 32.600 0.112 0.000 1.395 153 M HN 0.241 nan 8.290 nan 0.000 0.435 154 L N -0.159 121.047 121.223 -0.029 0.000 2.109 154 L HA -0.202 4.138 4.340 0.001 0.000 0.207 154 L C 1.938 178.648 176.870 -0.266 0.000 1.086 154 L CA 1.124 55.890 54.840 -0.123 0.000 0.760 154 L CB -0.380 41.665 42.059 -0.023 0.000 0.910 154 L HN 0.254 nan 8.230 nan 0.000 0.437 155 D N 0.043 120.371 120.400 -0.120 0.000 2.144 155 D HA -0.242 4.398 4.640 0.001 0.000 0.199 155 D C 2.217 178.363 176.300 -0.255 0.000 0.984 155 D CA 1.206 55.112 54.000 -0.156 0.000 0.834 155 D CB 0.146 40.931 40.800 -0.026 0.000 0.955 155 D HN 0.020 nan 8.370 nan 0.000 0.465 156 K N 0.079 120.309 120.400 -0.283 0.000 2.155 156 K HA -0.098 4.223 4.320 0.001 0.000 0.203 156 K C 1.877 178.377 176.600 -0.167 0.000 1.052 156 K CA 0.872 57.023 56.287 -0.227 0.000 0.948 156 K CB 0.093 32.455 32.500 -0.231 0.000 0.728 156 K HN 0.221 nan 8.250 nan 0.000 0.448 157 E N 0.392 120.481 120.200 -0.184 0.000 2.107 157 E HA -0.120 4.230 4.350 0.001 0.000 0.191 157 E C 1.803 178.307 176.600 -0.161 0.000 0.982 157 E CA 0.814 57.120 56.400 -0.157 0.000 0.809 157 E CB 0.098 29.698 29.700 -0.167 0.000 0.756 157 E HN 0.298 nan 8.360 nan 0.000 0.459 158 L N 0.939 122.004 121.223 -0.264 0.000 2.554 158 L HA -0.017 4.323 4.340 0.001 0.000 0.226 158 L C 2.378 179.223 176.870 -0.042 0.000 1.137 158 L CA 0.379 55.096 54.840 -0.204 0.000 0.863 158 L CB -0.170 41.518 42.059 -0.617 0.000 0.985 158 L HN 0.117 nan 8.230 nan 0.000 0.451 159 S N -0.063 115.583 115.700 -0.089 0.000 2.515 159 S HA -0.035 4.436 4.470 0.001 0.000 0.231 159 S C 2.082 176.671 174.600 -0.018 0.000 0.987 159 S CA 0.581 58.758 58.200 -0.040 0.000 0.936 159 S CB -0.034 63.129 63.200 -0.062 0.000 0.766 159 S HN 0.326 nan 8.310 nan 0.000 0.528 160 A N 1.767 124.576 122.820 -0.018 0.000 1.969 160 A HA 0.073 4.393 4.320 0.001 0.000 0.218 160 A C 1.571 179.151 177.584 -0.008 0.000 1.169 160 A CA 0.603 52.632 52.037 -0.013 0.000 0.635 160 A CB -0.416 18.574 19.000 -0.016 0.000 0.810 160 A HN 0.545 nan 8.150 nan 0.000 0.445 161 R N 0.209 120.718 120.500 0.015 0.000 2.234 161 R HA 0.517 4.858 4.340 0.001 0.000 0.324 161 R C -0.812 175.458 176.300 -0.049 0.000 1.054 161 R CA 0.361 56.434 56.100 -0.044 0.000 0.912 161 R CB 0.469 30.698 30.300 -0.117 0.000 1.030 161 R HN 0.333 nan 8.270 nan 0.000 0.455 162 A N 6.007 128.788 122.820 -0.065 0.000 2.454 162 A HA 0.615 4.935 4.320 0.001 0.000 0.302 162 A C -2.563 174.983 177.584 -0.063 0.000 1.079 162 A CA -1.775 50.236 52.037 -0.043 0.000 0.731 162 A CB 1.517 20.505 19.000 -0.020 0.000 1.299 162 A HN 0.596 nan 8.150 nan 0.000 0.413 163 P HA 0.178 nan 4.420 nan 0.000 0.269 163 P C -0.260 177.014 177.300 -0.044 0.000 1.209 163 P CA 0.187 63.257 63.100 -0.051 0.000 0.776 163 P CB 0.869 32.556 31.700 -0.022 0.000 0.876 164 K N 1.036 121.404 120.400 -0.053 0.000 2.348 164 K HA 0.050 4.370 4.320 0.001 0.000 0.194 164 K C 1.767 178.344 176.600 -0.038 0.000 1.052 164 K CA 0.076 56.336 56.287 -0.044 0.000 1.004 164 K CB -0.120 32.350 32.500 -0.050 0.000 0.873 164 K HN 0.188 nan 8.250 nan 0.000 0.523 165 L N 1.998 123.195 121.223 -0.042 0.000 2.044 165 L HA -0.027 4.314 4.340 0.001 0.000 0.205 165 L C -1.277 175.576 176.870 -0.028 0.000 1.075 165 L CA 1.606 56.423 54.840 -0.039 0.000 0.747 165 L CB -0.732 41.296 42.059 -0.051 0.000 0.903 165 L HN -0.036 nan 8.230 nan 0.000 0.435 166 P HA -0.165 nan 4.420 nan 0.000 0.218 166 P C 1.176 178.472 177.300 -0.006 0.000 1.154 166 P CA 1.917 65.011 63.100 -0.009 0.000 0.872 166 P CB -0.349 31.352 31.700 0.002 0.000 0.790 167 G N -1.890 106.905 108.800 -0.008 0.000 3.124 167 G HA2 0.055 4.016 3.960 0.001 0.000 0.212 167 G HA3 0.055 4.016 3.960 0.001 0.000 0.212 167 G C 0.958 175.853 174.900 -0.009 0.000 1.181 167 G CA 0.081 45.177 45.100 -0.007 0.000 0.803 167 G HN 0.250 nan 8.290 nan 0.000 0.529 168 L N -0.676 120.540 121.223 -0.013 0.000 2.717 168 L HA 0.301 4.641 4.340 0.001 0.000 0.239 168 L C 0.806 177.669 176.870 -0.013 0.000 1.086 168 L CA -0.346 54.485 54.840 -0.014 0.000 0.897 168 L CB -0.017 42.031 42.059 -0.019 0.000 1.214 168 L HN -0.006 nan 8.230 nan 0.000 0.508 169 L N -0.206 121.010 121.223 -0.013 0.000 2.671 169 L HA 0.205 4.545 4.340 0.001 0.000 0.188 169 L C 0.812 177.678 176.870 -0.006 0.000 1.165 169 L CA -0.099 54.734 54.840 -0.011 0.000 0.926 169 L CB -0.322 41.730 42.059 -0.012 0.000 1.664 169 L HN 0.053 nan 8.230 nan 0.000 0.512 170 M N 0.281 119.878 119.600 -0.004 0.000 2.245 170 M HA -0.032 4.448 4.480 0.001 0.000 0.335 170 M C -0.372 175.929 176.300 0.002 0.000 1.155 170 M CA 0.491 55.791 55.300 -0.001 0.000 1.055 170 M CB 0.005 32.605 32.600 0.000 0.000 1.670 170 M HN 0.364 nan 8.290 nan 0.000 0.447 171 Q N 1.237 121.038 119.800 0.002 0.000 2.274 171 Q HA 0.844 5.185 4.340 0.001 0.000 0.260 171 Q C -0.062 175.941 176.000 0.006 0.000 0.974 171 Q CA -0.434 55.371 55.803 0.004 0.000 0.876 171 Q CB 2.267 31.007 28.738 0.002 0.000 1.297 171 Q HN 0.859 nan 8.270 nan 0.000 0.446 172 G N 0.000 108.805 108.800 0.008 0.000 5.446 172 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 172 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 172 G CA 0.000 45.106 45.100 0.010 0.000 0.502 172 G HN 0.000 nan 8.290 nan 0.000 0.925